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SAR and QSAR in Environmental Research Volume 32, 2021 - Issue 6
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Research Article

Robust classification-based molecular modelling of diverse chemical entities as potential SARS-CoV-2 3CLpro inhibitors: theoretical justification in light of experimental evidences

N. Adhikaria Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, IndiaORCID Iconhttps://orcid.org/0000-0001-5523-7716View further author information
ORCID Icon,
S. Banerjeea Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, IndiaORCID Iconhttps://orcid.org/0000-0002-0537-391XView further author information
ORCID Icon,
S.K. Baidyaa Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, IndiaORCID Iconhttps://orcid.org/0000-0001-9362-3909View further author information
ORCID Icon,
B. Ghoshb Department of Pharmacy, BITS-Pilani, Hyderabad, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-3425-2439View further author information
ORCID Icon &
T. Jhaa Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-9996-738XView further author information
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Pages 473-493 | Received 31 Jan 2021, Accepted 06 Apr 2021, Published online: 20 May 2021

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Suvankar Banerjee, Shristi Kejriwal, Balaram Ghosh, Goverdhan Lanka, Tarun Jha & Nilanjan Adhikari. (2023) Fragment-based investigation of thiourea derivatives as VEGFR-2 inhibitors: a cross-validated approach of ligand-based and structure-based molecular modeling studies. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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S. Banerjee, S.K. Baidya, B. Ghosh, T. Jha & N. Adhikari. (2023) Exploration of structural alerts and fingerprints for novel anticancer therapeutics: a robust classification-QSAR dependent structural analysis of drug-like MMP-9 inhibitors. SAR and QSAR in Environmental Research 34:4, pages 299-319.
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B. Sepehri, R. Ghavami, F. Mahmoudi, M. Irani, R. Ahmadi & D. Moradi. (2022) Identifying SARS-CoV-2 main protease inhibitors by applying the computer screening of a large database of molecules. SAR and QSAR in Environmental Research 33:5, pages 341-356.
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S.M. Medvedeva, K.S. Shikhaliev, A.A. Geronikaki, P.I. Savosina, D.S. Druzhilovskiy & V.V. Poroikov. (2022) Computer-aided discovery of pleiotropic effects: Anti-inflammatory action of dithioloquinolinethiones as a case study. SAR and QSAR in Environmental Research 33:4, pages 273-287.
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